2014 Swan Medal

Professor Michael Payne, University of Cambridge. For the development of computational techniques that have revolutionised materials design and facilitated the industrial application of quantum mechanical simulations.

Payne is an outstanding scientist and innovator. His profound conceptual advances, long-term strategic vision and energetic salesmanship have driven the use of quantum theory to design materials within industrial settings.

Payne is responsible for the widespread use of plane-wave pseudopotential density functional theory calculations, both in academia and industry. These methods allow a vast range of physical properties of materials to be predicted given only the atomic numbers of the constituent atoms. They have had profound impact on many branches of science.Payne is the original author of the CASTEP code. This was licensed to Molecular Simulations (now BIOVIA) in 1994, has had annual sales in excess of £1million every year since 1998, and has achieved cumulative sales of over $30 million (dominated by sales to industry).

Payne started working on plane-wave pseudopotential calculations in 1985. He developed a set of computer codes that retained all the beneficial aspects of the Car-Parrinello method, but which allowed calculations to be routinely performed on large and complex systems. Central to the industrial adoption of these quantum mechanical methods were Payne's use of these methods to perform pioneering studies of diverse scientific problems including catalysis, surface reconstruction and the properties of defects such as cracks and grain boundaries, demonstrating their accuracy for industrially relevant problems; and his development of a “black-box” implementation, making the methodology accessible to non-experts, that paved the way to its widespread industrial application.

Payne has provided leadership both in developing and marketing CASTEP and in fostering a new model for academic software development, in which the code supplied to industrial customers comes directly from the academic source repository. Using this model, one can be simultaneously at the cutting edge of academic research and ready for commercial sales.